5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline

C14H22FN3O2S — CID 61140049

IUPAC5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline
SMILESCN(C)CC1CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H22FN3O2S/c1-17(2)10-11-5-7-18(8-6-11)21(19,20)12-3-4-13(15)14(16)9-12/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyNRPOUZJUBNPYBC-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.37
Rot. Bonds4

About 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline

5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline (PubChem CID 61140049) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline
PubChem CID61140049
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline
SMILESCN(C)CC1CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H22FN3O2S/c1-17(2)10-11-5-7-18(8-6-11)21(19,20)12-3-4-13(15)14(16)9-12/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyNRPOUZJUBNPYBC-UHFFFAOYSA-N
XLogP1.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonylpyridin-2-amine
CID 62156937
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
2-amino-4-[4-(dimethylamino)piperidin-1-yl]sulfonylphenol
CID 43585652
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline?
The IUPAC name of 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline (CID 61140049) is 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline.
What is the SMILES notation for 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline?
The canonical SMILES for 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline is CN(C)CC1CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline?
The InChIKey is NRPOUZJUBNPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-17(2)10-11-5-7-18(8-6-11)21(19,20)12-3-4-13(15)14(16)9-12/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline?
5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline has a molecular weight of 315.41 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline is sourced from PubChem (CID 61140049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).